2-(4-甲氧基苄基)-1,2-噻唑烷1,1-二氧化物 | 158089-76-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-(4-甲氧基苄基)-1,2-噻唑烷1,1-二氧化物
• 中文别名: N-(4-甲氧基苄基)-1,3-丙烷；磺胺类药
• 英文名称: 2-(4-methoxybenzyl)isothiazolidine 1,1-dioxide
• 英文别名: 2-[(4-methoxyphenyl)methyl]-1,2-thiazolidine 1,1-dioxide
• CAS: 158089-76-0
• 化学式: C₁₁H₁₅NO₃S
• mdl: MFCD09972135
• 分子量: 241.311
• InChiKey: YINIRYHLSTVCHU-UHFFFAOYSA-N

物化性质

• 熔点：
  >47°C (dec.)
• 沸点：
  397.0±44.0 °C(Predicted)
• 密度：
  1.279±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于乙腈（少许）、氯仿（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934100090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-(4-Methoxybenzyl)-1,3-propanesultam
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: N-(4-Methoxybenzyl)-1,3-propanesultam
CAS number: 158089-76-0

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C11H15NO3S
Molecular weight: 241.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-(4-甲氧基苄基)-1,2-噻唑烷1,1-二氧化物 在 六甲基磷酰三胺 、 正丁基锂 、 对甲苯磺酸 、 二异丙胺 作用下， 以 四氢呋喃 、 正己烷 、 甲苯 为溶剂， 反应 1.0h， 生成 2,6-ditert-butyl-4-[[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-ylidene]methyl]phenol
  参考文献：
  名称：

  Novel Antiarthritic Agents with 1,2-Isothiazolidine-1,1-dioxide (γ-Sultam) Skeleton: Cytokine Suppressive Dual Inhibitors of Cyclooxygenase-2 and 5-Lipoxygenase

  摘要：

  Various 1,2-isotkiazolidine-1,1-dioxide (gamma-sultam) derivatives containing an antioxidant moiety, 2i6-di-tert-butylphenol substituent, were prepared. Some compounds, which have a lower alkyl group at the 2-position of the gamma-sultam skeleton, showed potent inhibitory effects on both cyclooxygenase (COX)-2 and 5-lipoxygenase (5-LO), as well as production of interleukin (IL)-1 in in vitro assays. They also proved to be effective in several animal arthritic models without any ulcerogenic activities. Among these compounds, (E)-(5)-(3,5-di-tert-butyl-4-hydroxybenzyliclene)-2-ethyl-1,2-isothiazolidine-1, (S-2474) was selected as an antiarthritic drug candidate and is now under clinical trials. The structure-activity relationships (SAR) examined and some pharmacological evaluations are described.

  DOI：

  10.1021/jm9906015
• 作为产物：
  描述：

  异噻唑烷 1,1-二氧化物 、 4-甲氧基氯苄 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成 2-(4-甲氧基苄基)-1,2-噻唑烷1,1-二氧化物
  参考文献：
  名称：

  [EN] SUBSTITUTED BENZOTHIOPHENE DERIVATIVES AND METHODS OF USE THEREOF
  [FR] DÉRIVÉS DE BENZOTHIOPHÈNE SUBSTITUÉS ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  本文提供了新颖的式 (I) 取代的噻吩衍生物及其药学上可接受的盐，其中 R1、R2、R3、R4 和 R7 如本文所定义；还提供了包含至少一种取代的噻吩衍生物的组合物，以及使用取代的噻吩衍生物治疗或预防患者癌症的方法。

  公开号：

  WO2023121939A1

文献信息

• Stereoselective Synthesis of β-Substituted β-Amino Sulfones and Sulfonamides via Addition of Sulfonyl Anions to Chiral <i>N</i>-Sulfinyl Imines
  作者：Francisco Velázquez、Ashok Arasappan、Kevin Chen、Mousumi Sannigrahi、Srikanth Venkatraman、Andrew T. McPhail、Tze-Ming Chan、Neng-Yang Shih、F. George Njoroge

  DOI：10.1021/ol053132b

  日期：2006.2.1

  [reaction: see text] A highly stereoselective synthesis of beta-amino sulfones and sulfonamides via addition of sulfonyl anions to chiral N-sulfinyl imines is described. The addition reaction proceeds in good yield (75-99%) and stereoselectivity.

  [反应：见正文]描述了通过将磺酰基阴离子加到手性N-亚磺酰基亚胺上的β-氨基砜和磺酰胺的高度立体选择性合成。加成反应以良好的收率（75-99％）和立体选择性进行。
• [EN] PYRIMIDINYL-PYRIDYLOXY-NAPHTHYL COMPOUNDS AND METHODS OF TREATING IRE1-RELATED DISEASES AND DISORDERS<br/>[FR] COMPOSÉS PYRIMIDINYL-PYRIDYLOXY-NAPHTYLE ET PROCÉDÉS DE TRAITEMENT DE MALADIES ET DE TROUBLES LIÉS À IRE1
  申请人：GENENTECH INC

  公开号：WO2018166528A1

  公开（公告）日：2018-09-20

  Described herein are pyrimidinyl-pyridyloxy-naphthyl compounds with inositol requiring enzyme 1 (IRE1) modulation activity or function having the Formula (I) or (I') structure : or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, and with the substituents and structural features described herein. Also described are pharmaceutical compositions and medicaments that include the Formula (I) or (I') compounds, as well as methods of using such IRE1 modulators, alone and in combination with other therapeutic agents, for treating diseases or conditions that are mediated or dependent upon estrogen receptors.

  本文描述了具有肌醇需要酶1（IRE1）调节活性或功能的嘧啶基-吡啶氧基-萘基化合物，其具有公式（I）或（I'）结构：或其立体异构体，互变异构体或药学上可接受的盐，并具有所述的取代基和结构特征。还描述了包括公式（I）或（I'）化合物的制药组合物和药物，以及使用这种IRE1调节剂的方法，单独或与其他治疗剂联合治疗介导或依赖于雌激素受体的疾病或病况。
• [EN] ANTI-VIRAL COMPOUNDS FOR TREATING CORONAVIRUS, PICORNAVIRUS, AND NOROVIRUS INFECTIONS<br/>[FR] COMPOSÉS ANTIVIRAUX POUR LE TRAITEMENT D'INFECTIONS À CORONAVIRUS, PICORNAVIRUS ET NOROVIRUS
  申请人：ALIGOS THERAPEUTICS INC

  公开号：WO2021252491A1

  公开（公告）日：2021-12-16

  Provided herein are compounds of Formula (I), or pharmaceutically acceptable salts thereof, pharmaceutical compositions that include a compound described herein (including pharmaceutically acceptable salts of a compound described herein) and methods of synthesizing the same. Also provided herein are methods of treating coronavirus, Picomavirus and Norovims infections with a compound of Formula (I), or a pharmaceutically acceptable salt thereof.

  本文提供了式（I）的化合物或其药用盐，包括包含本文描述的化合物（包括本文描述的化合物的药用盐）的药物组合物以及合成这些化合物的方法。本文还提供了使用式（I）的化合物或其药用盐治疗冠状病毒、皮科病毒和诺如病毒感染的方法。
• Pyrimidinyl-pyridyloxy-naphthyl compounds and methods of treating IRE1-related diseases and disorders
  申请人：Genentech, Inc.

  公开号：US10968203B2

  公开（公告）日：2021-04-06

  Described herein are pyrimidinyl-pyridyloxy-naphthyl compounds with inositol requiring enzyme 1 (IRE1) modulation activity or function having the Formula I or I′ structure: or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, and with the substituents and structural features described herein. Also described are pharmaceutical compositions and medicaments that include the Formula I or I′ compounds, as well as methods of using such IRE1 modulators, alone and in combination with other therapeutic agents, for treating diseases or conditions that are mediated or dependent upon estrogen receptors.

  这里描述的是具有式 I 或 I′结构的嘧啶基吡啶氧基萘化合物，它们具有调节肌醇需要酶 1（IRE1）的活性或功能： 或其立体异构体、同系物或药学上可接受的盐，并具有本文所述的取代基和结构特征。还描述了包括式Ⅰ或Ⅰ′化合物的药物组合物和药物，以及单独或与其它治疗剂联合使用这种IRE1调节剂治疗由雌激素受体介导或依赖于雌激素受体的疾病或病症的方法。
• Palladium-Catalyzed α-Arylation of Sultams with Aryl and Heteroaryl Iodides
  作者：Olivier René、Benjamin P. Fauber、Sushant Malhotra、Herbert Yajima

  DOI：10.1021/ol501389k

  日期：2014.7.3

  Palladium(0)-catalyzed conditions for the α-arylation of sultams with aryl and heteroaryl iodides have been developed. Arylation of 3-substituted 1,3-propanesultams gave rise to high yields and high diastereomeric ratios, leading to the thermodynamically favored cis product. The arylation was broadly applicable to various electron-rich and electron-poor (hetero)aromatic iodides.